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The prism algorithm for two-electron integrals (1991)

Gill, Peter M. W. ; Pople, John A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 40 (1991), S. 753-772

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: A new approach to the evaluation of two-electron repulsion integrals over contracted Gaussian basis functions is developed. The new scheme encompasses 20 distinct, but interrelated, paths from simple shell-quartet parameters to the target integrals, and, for any given integral class, the path requiring the fewest floating-point operations (FLOPS) is that used. Both theoretical (FLOP counting) and practical (CPU timing) measures indicate that the method represents a substantial improvement over the HGP algorithm.

Additional Material: 9 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560400605

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